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	hartrees
Energy at 0K	-1035.278719
Energy at 298.15K	-1035.279541
HF Energy	-1035.278719
Nuclear repulsion energy	214.557939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	2975	9.66
2	A'	2281	2249	112.33
3	A'	1427	1408	1.45
4	A'	1245	1228	62.33
5	A'	1117	1102	0.38
6	A'	667	658	89.63
7	A'	616	608	33.85
8	A'	382	376	3.28
9	A'	252	249	0.50
10	A'	90	89	1.09
11	A"	3068	3026	0.84
12	A"	1150	1134	0.05
13	A"	880	868	1.38
14	A"	255	251	0.28
15	A"	179	177	5.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	0.232	0.000
C2	0.000	0.522	0.000
C3	-1.401	0.877	0.000
Cl4	2.783	-0.163	0.000
Cl5	-2.510	-0.584	0.000
H6	-1.672	1.459	0.895
H7	-1.672	1.459	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2205	2.6659	1.6454	3.7851	3.2361	3.2361
C2	1.2205		1.4454	2.8659	2.7431	2.1154	2.1154
C3	2.6659	1.4454		4.3113	1.8346	1.1011	1.1011
Cl4	1.6454	2.8659	4.3113		5.3100	4.8248	4.8248
Cl5	3.7851	2.7431	1.8346	5.3100		2.3826	2.3826
H6	3.2361	2.1154	1.1011	4.8248	2.3826		1.7893
H7	3.2361	2.1154	1.1011	4.8248	2.3826	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.485	C2	C1	Cl4	179.820
C2	C3	Cl5	112.969	C2	C3	H6	111.628
C2	C3	H7	111.628	Cl5	C3	H6	105.782
Cl5	C3	H7	105.782	H6	C3	H7	108.686

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.263
2	C	0.264
3	C	-0.494
4	Cl	0.137
5	Cl	-0.050
6	H	0.203
7	H	0.203

	x	y	z	Total
	0.878	1.644	0.000	1.864
CHELPG
AIM
ESP

	x	y	z
x	13.737	-0.363	0.000
y	-0.363	5.431	0.000
z	0.000	0.000	4.008

<r²>	308.946
(<r²>)^1/2	17.577

All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)